(2S,3S,4S,5R,6R)-2,3,5-tris(acetyloxy)-6-{[(diphenoxyphosphoryl)oxy]methyl}oxan-4-yl acetate

• ChemBase ID: 178195
• Molecular Formular: C26H29O13P
• Molecular Mass: 580.474421
• Monoisotopic Mass: 580.13457762
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COP(=O)(Oc1ccccc1)Oc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1O[C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H29O13P/c1-16(27)33-23-22(37-26(36-19(4)30)25(35-18(3)29)24(23)34-17(2)28)15-32-40(31,38-20-11-7-5-8-12-20)39-21-13-9-6-10-14-21/h5-14,22-26H,15H2,1-4H3/t22-,23-,24+,25+,26-/m1/s1
• InChIKey: IKZZNFIJWMQZMQ-PUHDZGQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6R)-2,3,5-tris(acetyloxy)-6-{[(diphenoxyphosphoryl)oxy]methyl}oxan-4-yl acetate
• IUPAC Traditional name: (2S,3S,4S,5R,6R)-2,3,5-tris(acetyloxy)-6-{[(diphenoxyphosphoryl)oxy]methyl}oxan-4-yl acetate
• Synonyms: 1,6-Dibromo-1,6-dideoxy-D-mannitol 2,3,4,5-Tetraacetate; 2,3,4,5-Tetra-O-acetyl-1,6-dibromo-1,6-dideoxy-D-mannitol

Database IDs

• CAS Number: 15410-49-8
• PubChem SID: 164234105
• PubChem CID: 71752382

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7802348
• LogD (pH = 7.4): 2.7802348
• Log P: 2.7802348
• Molar Refractivity: 131.9221 cm^3
• Polarizability: 54.340714 Å^3
• Polar Surface Area: 159.19 Å^2
• Rotatable Bonds: 15

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T278600

D-Mannitol derivative.